1H-benzimidazol-3-ium;1-benzofuran;1,3-benzothiazole;furan;1H-imidazole;1H-indazole;2-methylisoindole-1,3-dione;1,5-naphthyridine;1H-pyrazole;pyridine;1,3-thiazole;1H-1,2,4-triazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium

C72H66N20O4S2+2 — CID 157077013

About 1H-benzimidazol-3-ium;1-benzofuran;1,3-benzothiazole;furan;1H-imidazole;1H-indazole;2-methylisoindole-1,3-dione;1,5-naphthyridine;1H-pyrazole;pyridine;1,3-thiazole;1H-1,2,4-triazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium

1H-benzimidazol-3-ium;1-benzofuran;1,3-benzothiazole;furan;1H-imidazole;1H-indazole;2-methylisoindole-1,3-dione;1,5-naphthyridine;1H-pyrazole;pyridine;1,3-thiazole;1H-1,2,4-triazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium (PubChem CID 157077013) has the molecular formula C72H66N20O4S2+2 and a molecular weight of 1339.59 g/mol. Its IUPAC name is 1H-benzimidazol-3-ium;1-benzofuran;1,3-benzothiazole;furan;1H-imidazole;1H-indazole;2-methylisoindole-1,3-dione;1,5-naphthyridine;1H-pyrazole;pyridine;1,3-thiazole;1H-1,2,4-triazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium.

Molecular Properties

• Compound Name: 1H-benzimidazol-3-ium;1-benzofuran;1,3-benzothiazole;furan;1H-imidazole;1H-indazole;2-methylisoindole-1,3-dione;1,5-naphthyridine;1H-pyrazole;pyridine;1,3-thiazole;1H-1,2,4-triazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium
• PubChem CID: 157077013
• Molecular Formula: C72H66N20O4S2+2
• Molecular Weight: 1339.59 g/mol
• Exact Mass: 1338.50
• IUPAC Name: 1H-benzimidazol-3-ium;1-benzofuran;1,3-benzothiazole;furan;1H-imidazole;1H-indazole;2-methylisoindole-1,3-dione;1,5-naphthyridine;1H-pyrazole;pyridine;1,3-thiazole;1H-1,2,4-triazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium
• SMILES: CN1C(=O)c2ccccc2C1=O.c1c[nH]cn1.c1cc[n+]2cn[nH]c2c1.c1ccc2[nH+]c[nH]c2c1.c1ccc2[nH]ncc2c1.c1ccc2occc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccoc1.c1cn[nH]c1.c1cnc2cccnc2c1.c1cscn1.c1nc[nH]n1
• InChI: InChI=1S/C9H7NO2.C8H6N2.C8H6O.2C7H6N2.C7H5NS.C6H5N3.C5H5N.C4H4O.2C3H4N2.C3H3NS.C2H3N3/c1-10-8(11)6-4-2-3-5-7(6)9(10)12;1-3-7-8(9-5-1)4-2-6-10-7;1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-9-5-7-8-6(9)3-1;1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-3-2-5-4-1/h2-5H,1H3;1-6H;1-6H;2*1-5H,(H,8,9);2*1-5H;1-5H;1-4H;2*1-3H,(H,4,5);1-3H;1-2H,(H,3,4,5)/p+2
• InChIKey: IXHFMUVUWQLUFC-UHFFFAOYSA-P
• XLogP: 14.09
• TPSA: 318.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1339.59
LogP ≤ 5	14.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-3-ium;1-benzofuran;1,3-benzothiazole;furan;1H-imidazole;1H-indazole;2-methylisoindole-1,3-dione;1,5-naphthyridine;1H-pyrazole;pyridine;1,3-thiazole;1H-1,2,4-triazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium?

The IUPAC name of 1H-benzimidazol-3-ium;1-benzofuran;1,3-benzothiazole;furan;1H-imidazole;1H-indazole;2-methylisoindole-1,3-dione;1,5-naphthyridine;1H-pyrazole;pyridine;1,3-thiazole;1H-1,2,4-triazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium (CID 157077013) is 1H-benzimidazol-3-ium;1-benzofuran;1,3-benzothiazole;furan;1H-imidazole;1H-indazole;2-methylisoindole-1,3-dione;1,5-naphthyridine;1H-pyrazole;pyridine;1,3-thiazole;1H-1,2,4-triazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium.

What is the SMILES notation for 1H-benzimidazol-3-ium;1-benzofuran;1,3-benzothiazole;furan;1H-imidazole;1H-indazole;2-methylisoindole-1,3-dione;1,5-naphthyridine;1H-pyrazole;pyridine;1,3-thiazole;1H-1,2,4-triazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium?

The canonical SMILES for 1H-benzimidazol-3-ium;1-benzofuran;1,3-benzothiazole;furan;1H-imidazole;1H-indazole;2-methylisoindole-1,3-dione;1,5-naphthyridine;1H-pyrazole;pyridine;1,3-thiazole;1H-1,2,4-triazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium is CN1C(=O)c2ccccc2C1=O.c1c[nH]cn1.c1cc[n+]2cn[nH]c2c1.c1ccc2[nH+]c[nH]c2c1.c1ccc2[nH]ncc2c1.c1ccc2occc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccoc1.c1cn[nH]c1.c1cnc2cccnc2c1.c1cscn1.c1nc[nH]n1.

What is the InChIKey of 1H-benzimidazol-3-ium;1-benzofuran;1,3-benzothiazole;furan;1H-imidazole;1H-indazole;2-methylisoindole-1,3-dione;1,5-naphthyridine;1H-pyrazole;pyridine;1,3-thiazole;1H-1,2,4-triazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium?

The InChIKey is IXHFMUVUWQLUFC-UHFFFAOYSA-P. The full InChI is InChI=1S/C9H7NO2.C8H6N2.C8H6O.2C7H6N2.C7H5NS.C6H5N3.C5H5N.C4H4O.2C3H4N2.C3H3NS.C2H3N3/c1-10-8(11)6-4-2-3-5-7(6)9(10)12;1-3-7-8(9-5-1)4-2-6-10-7;1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-9-5-7-8-6(9)3-1;1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-3-2-5-4-1/h2-5H,1H3;1-6H;1-6H;2*1-5H,(H,8,9);2*1-5H;1-5H;1-4H;2*1-3H,(H,4,5);1-3H;1-2H,(H,3,4,5)/p+2.

What are the key properties of 1H-benzimidazol-3-ium;1-benzofuran;1,3-benzothiazole;furan;1H-imidazole;1H-indazole;2-methylisoindole-1,3-dione;1,5-naphthyridine;1H-pyrazole;pyridine;1,3-thiazole;1H-1,2,4-triazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium?

1H-benzimidazol-3-ium;1-benzofuran;1,3-benzothiazole;furan;1H-imidazole;1H-indazole;2-methylisoindole-1,3-dione;1,5-naphthyridine;1H-pyrazole;pyridine;1,3-thiazole;1H-1,2,4-triazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium has a molecular weight of 1339.59 g/mol, XLogP of 14.09, 0 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1H-benzimidazol-3-ium;1-benzofuran;1,3-benzothiazole;furan;1H-imidazole;1H-indazole;2-methylisoindole-1,3-dione;1,5-naphthyridine;1H-pyrazole;pyridine;1,3-thiazole;1H-1,2,4-triazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium is sourced from PubChem (CID 157077013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).